利用硅谱数据库筛选有机磷和有机膦的室内转化产物

IF 4.6 Q1 CHEMISTRY, ANALYTICAL ACS Measurement Science Au Pub Date : 2023-10-05 DOI:10.1021/acsmeasuresciau.3c00039
Steven Kutarna, Wanzhen Chen, Ying Xiong, Runzeng Liu, Yufeng Gong and Hui Peng*, 
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摘要

在室内会形成许多转化产物,但这些产物不属于现有化学数据库的范围。本研究建立了一个硅学光谱数据库,用于筛选以前未知的有机磷化合物(OPCs)室内转化产物。开发的 R 软件包结合了四种室内反应,预测了 712 种 OPC 的转化产物。通过进一步预测 MS2 片段,建立了一个由 3509 种 OPC 和 28,812 个 MS2 片段组成的硅谱数据库。利用该数据库,在 23 份室内灰尘样本中初步检测出 40 种 OPC。这是迄今为止在室内报告的最多的 OPCs,其中两种新型膦酸盐已通过标准验证。在检测到的 OPC 中,有 24 种是预测的转化产物,其中有机膦酸盐的氧化作用发挥了主要作用。为了证实这一点,我们对硅学光谱数据库进行了扩展,将有机膦酸盐纳入其中,以便对五种生产前塑料中的可疑物质进行筛选。结果检测到 14 种有机膦酸盐,其中聚氯乙烯塑料和室内最终用户产品中的有机膦酸盐含量尤其高。这表明有机膦酸盐通过氧化作用对室内有机膦酸盐的贡献很大,突出了硅谱数据库在筛选未知室内转化产品方面的优势。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Screening of Indoor Transformation Products of Organophosphates and Organophosphites with an in Silico Spectral Database

Numerous transformation products are formed indoors, but they are outside the scope of current chemical databases. In this study, an in silico spectral database was established to screen previously unknown indoor transformation products of organophosphorus compounds (OPCs). An R package was developed that incorporated four indoor reactions to predict the transformation products of 712 seed OPCs. By further predicting MS2 fragments, an in silico spectral database was established consisting of 3509 OPCs and 28,812 MS2 fragments. With this database, 40 OPCs were tentatively detected in 23 indoor dust samples. This is the greatest number of OPCs reported to date indoors, among which two novel phosphonates were validated using standards. Twenty-four of the detected OPCs were predicted transformation products in which oxidation from organophosphites plays a major role. To confirm this, the in silico spectral database was expanded to include organophosphites for suspect screening in five types of preproduction plastics. A broad spectrum of 14 organophosphites was detected, with a particularly high abundance in polyvinyl chloride plastics and indoor end-user goods. This demonstrated the significant contribution of organophosphites to indoor organophosphates via oxidation, highlighting the strength of in silico spectral databases for the screening of unknown indoor transformation products.

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来源期刊
ACS Measurement Science Au
ACS Measurement Science Au 化学计量学-
CiteScore
5.20
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0.00%
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0
期刊介绍: ACS Measurement Science Au is an open access journal that publishes experimental computational or theoretical research in all areas of chemical measurement science. Short letters comprehensive articles reviews and perspectives are welcome on topics that report on any phase of analytical operations including sampling measurement and data analysis. This includes:Chemical Reactions and SelectivityChemometrics and Data ProcessingElectrochemistryElemental and Molecular CharacterizationImagingInstrumentationMass SpectrometryMicroscale and Nanoscale systemsOmics (Genomics Proteomics Metabonomics Metabolomics and Bioinformatics)Sensors and Sensing (Biosensors Chemical Sensors Gas Sensors Intracellular Sensors Single-Molecule Sensors Cell Chips Arrays Microfluidic Devices)SeparationsSpectroscopySurface analysisPapers dealing with established methods need to offer a significantly improved original application of the method.
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